(2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid

C11H19NO5 — CID 134131337

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid
SMILESCC(C)(C)C(=O)N[C@@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-11(2,3)10(17)12-7(9(15)16)5-4-6-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyJWWASCCJVQZJTI-ZETCQYMHSA-N
MW245.27 g/mol
LogP0.86
Rot. Bonds6

About (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid

(2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid (PubChem CID 134131337) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid
PubChem CID134131337
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid
SMILESCC(C)(C)C(=O)N[C@@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C11H19NO5/c1-11(2,3)10(17)12-7(9(15)16)5-4-6-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyJWWASCCJVQZJTI-ZETCQYMHSA-N
XLogP0.86
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid (CID 134131337) is (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid is CC(C)(C)C(=O)N[C@@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid?
The InChIKey is JWWASCCJVQZJTI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H19NO5/c1-11(2,3)10(17)12-7(9(15)16)5-4-6-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid?
(2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid has a molecular weight of 245.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)hexanedioic acid is sourced from PubChem (CID 134131337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).